N-({1-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 541969
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C19H25N3O2/c1-13-5-6-16-9-17(19(24)21-18(16)8-13)12-22-7-3-4-15(11-22)10-20-14(2)23/h5-6,8-9,15H,3-4,7,10-12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: OPQIUZZJCJLXCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: N-({1-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.556476
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4790992
• LogD (pH = 7.4): 0.25465676
• Log P: 1.4662715
• 摩尔折射率: 97.7238 cm^3
• 极化性: 36.49396 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.0
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4